l301.pcm.standard

Gaussian log

Table 235. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl301.pcm.standard
pattern\sPolarizable\sContinuum\sModel\s+\(PCM\).*
endPattern\s*\-+.*
namePolarizable continuum model - standard
endOffset1
repeat*
xml:basel301/l301.pcm.standard.xml


Input. 

 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : UA0 (Simple United Atom Topological Model).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity               : GePol (RMin=0.200 OFac=0.890).
                        Default sphere list used, NSphG=   54.
                        Tesserae with average area of 0.200 Ang**2.
 Solvent              : Acetone, Eps     =  20.700000
                               Eps(inf)=   1.841000
                               RSolv   =   2.380000 Ang.
 ------------------------------------------------------------------------------

Input. 

 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : UA0 (Simple United Atom Topological Model).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity               : GePol (RMin=0.200 OFac=0.890).
                        Default sphere list used, NSphG=   45.
                        Tesserae with average area of 0.200 Ang**2.
 Solvent              : non-standard Water,
                        Eps                           =  37.800000
                        Eps(infinity)                 =   1.776000
                        d(Eps)/dT                     =  -0.356200 K**-1
                        Molar volume                  =  18.070000 Ang**3
                        Numeral density               =   0.033480 Ang**-3
                        Absolute temperature          = 298.150000 K
                        Thermal expansion coefficient =   0.000257 K**-1
                        RSolv                         =   2.642000 Ang.
 ------------------------------------------------------------------------------

Input. 

 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    2.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------

Input. 

 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    2.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------

Input. 

 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    2.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------

Output text. 

<comment class="example.output" id="l301.pcm.standard1">
		<module cmlx:lineCount="14" cmlx:templateRef="l301.pcm.standard">
	         <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
	         <scalar dataType="xsd:string" dictRef="g:atomicradii">UA0</scalar>
	         <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
	         <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
	         <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
	         <scalar dataType="xsd:string" dictRef="g:solvent">Acetone</scalar>
	         <scalar dataType="xsd:double" dictRef="g:eps">20.7</scalar>
	         <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.841</scalar>
		</module>	
	</comment>

Output text. 

<comment class="example.output" id="l301.pcm.standard2">
		<module cmlx:lineCount="20" cmlx:templateRef="l301.pcm.standard">
	        <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
	        <scalar dataType="xsd:string" dictRef="g:atomicradii">UA0</scalar>
	        <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
	        <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
	        <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
	        <scalar dataType="xsd:string" dictRef="g:solvent">non-standard Water</scalar>
	        <scalar dataType="xsd:double" dictRef="g:eps">37.8</scalar>
	        <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.776</scalar>
		</module>	
	</comment>

Output text. 

<comment class="example.output" id="l301.pcm.standard3">
		<module cmlx:lineCount="20" cmlx:templateRef="l301.pcm.standard">
	        <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
	        <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
	        <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
	        <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
	        <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
	        <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
	        <scalar dataType="xsd:double" dictRef="g:eps">78.3553</scalar>
	        <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
		</module>
			
	</comment>

Output text. 

<comment class="example.output" id="l301.pcm.standard4">
		<module cmlx:lineCount="20" cmlx:templateRef="l301.pcm.standard">		    
	        <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
	        <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
	        <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
	        <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
	        <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
	        <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
	        <scalar dataType="xsd:double" dictRef="g:eps">78.3553</scalar>
	        <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
		</module>	
	</comment>

Output text. 

<comment class="example.output" id="l301.pcm.standard5">		
		<module cmlx:lineCount="20" cmlx:templateRef="l301.pcm.standard">
	        <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
	        <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
	        <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
	        <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
	        <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
	        <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
	        <scalar dataType="xsd:double" dictRef="g:eps">78.3553</scalar>
	        <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
		</module>	
	</comment>